4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide

C18H26ClN3O4S — CID 9475405

IUPAC4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)NC(=O)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H26ClN3O4S/c1-13(2)20-17(23)12-21(3)18(24)14-7-8-15(19)16(11-14)27(25,26)22-9-5-4-6-10-22/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,20,23)
InChIKeyJMHRADJZVDFFCF-UHFFFAOYSA-N
MW415.94 g/mol
LogP2.11
Rot. Bonds6

About 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 9475405) has the molecular formula C18H26ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID9475405
Molecular FormulaC18H26ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC Name4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)NC(=O)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H26ClN3O4S/c1-13(2)20-17(23)12-21(3)18(24)14-7-8-15(19)16(11-14)27(25,26)22-9-5-4-6-10-22/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,20,23)
InChIKeyJMHRADJZVDFFCF-UHFFFAOYSA-N
XLogP2.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-chloro-N-methyl-N-(2-methylpropyl)benzamide
CID 134058564
4-chloro-N-methyl-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 134058596
4-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9226980
4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 33292387
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36999832
4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25247053
4-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 55621643
4-chloro-N-cyclohexyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27670624
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8733033

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide (CID 9475405) is 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide is CC(C)NC(=O)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JMHRADJZVDFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4S/c1-13(2)20-17(23)12-21(3)18(24)14-7-8-15(19)16(11-14)27(25,26)22-9-5-4-6-10-22/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,20,23).
What are the key properties of 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 415.94 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9475405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).